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Chemical ID: 7221439
Chemical ID:
7221439
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)C(C)c2nc3c4ccccc4ncn3n2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H15N7O2/c1-9-14(23(24)25)10(2)22(19-9)11(3)15-18-16-12-6-4-5-7-13(12)17-8-21(16)20-15/h4-8,11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,8,14,15,13,16,19,2,4,7,12,17,3,9,11,18,10,6,21,20,5,23,24,25/E:(24,25)/CRV:23.5/rA:25cCCCCNNCCCNCCCCCCCNCNNCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s19;d9s20;s4;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N7O2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.23785 |
Area: | 534.582 |
Solvation: | -7.12669 |
Coulombic: | -35.6467 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.57 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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